5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile

C16H11FN4 — CID 68791172

IUPAC5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cn(Cc3ccccc3)nn2)ccc1F
InChIInChI=1S/C16H11FN4/c17-15-7-6-13(8-14(15)9-18)16-11-21(20-19-16)10-12-4-2-1-3-5-12/h1-8,11H,10H2
InChIKeyLDSSETJGUSBZAU-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.00
Rot. Bonds3

About 5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile

5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile (PubChem CID 68791172) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile
PubChem CID68791172
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cn(Cc3ccccc3)nn2)ccc1F
InChIInChI=1S/C16H11FN4/c17-15-7-6-13(8-14(15)9-18)16-11-21(20-19-16)10-12-4-2-1-3-5-12/h1-8,11H,10H2
InChIKeyLDSSETJGUSBZAU-UHFFFAOYSA-N
XLogP3.00
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile (CID 68791172) is 5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile is N#Cc1cc(-c2cn(Cc3ccccc3)nn2)ccc1F.
What is the InChIKey of 5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile?
The InChIKey is LDSSETJGUSBZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4/c17-15-7-6-13(8-14(15)9-18)16-11-21(20-19-16)10-12-4-2-1-3-5-12/h1-8,11H,10H2.
What are the key properties of 5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile?
5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile has a molecular weight of 278.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 68791172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).